NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods

Sivaranjani, T.; Xavier, S.; Periandy, S.

doi:10.1016/j.molstruc.2014.11.035

Cited by 24 publications

(12 citation statements)

References 13 publications

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“…For instance, the tot value for L1 is 7.298 × 10 −30 esu in gas-phase and 19.282 × 10 −30 esu in DMSO, while that for L2 is 11.079 × 10 −30 esu in gas-phase and 24.945 × 10 −30 esu in DMSO. The gas-phase tot values of the thione-thiol tautomers of MAPTSC are approximately 0.92-1.40 times larger than that of para-nitroaniline (7.9 × 10 −30 esu [35]), a prototype push-pull molecule [36], and about 19.57-29.71 times larger than that of urea (372.89 ×10 −33 esu [37]), indicating that MAPTSC is a potent NLO material. From the tot values of the thione-thiol tautomers of MAPTSC, it is clear that the second-order NLO response of MAPTSC is potentially switchable especially in polar solvents, due to the presence of a tautomeric form (thiol form) with a higher CT capability.…”

Section: First Molecular Hyperpolarizabilities Of Maptsc and Itsmentioning

confidence: 95%

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Nkungli

Ghogomu

2016

Journal of Theoretical Chemistry

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Nonlinear optical (NLO) properties of organic and metal-organic materials are of considerable interest to emerging optoelectronic and photonic technologies. Much work has been carried out on the former materials but the latter ones have received less attention till date. Herein, a density functional theory (DFT) study on the combined effects of transition metal chelation and solvent polarity on the first hyperpolarizability ( tot ) of 4-methoxyacetophenone thiosemicarbazone (MAPTSC) is reported. MAPTSC exhibits a tautomeric form with higher optical nonlinearity rendering its NLO response in polar solvents potentially switchable. Our results have revealed significant modifications of the first hyperpolarizability of MAPTSC upon complexation with different transition metal chlorides in the presence of solvents with varying dielectric constants. Therefore, its second-order NLO response is highly tunable by the synergy of transition metal chelation and solvent polarity. MAPTSC and its Zn(II) and Pt(II) chloride complexes are promising NLO materials because their gas-phase tot values are larger than those of the prototype push-pull molecules, paranitroaniline (PNA) and urea, by factors of about 1. 40-1.76 and 19.57-37.24, respectively; these factors greatly increase in polar solvent medium. Moreover, they possess high optical transparencies in the visible region of the electromagnetic spectrum which mitigate transparency/nonlinearity trade-offs, thereby increasing the likelihood of broad band NLO response.

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Section: First Molecular Hyperpolarizabilities Of Maptsc and Itsmentioning

confidence: 95%

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Nkungli

Ghogomu

2016

Journal of Theoretical Chemistry

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“…The intrinsic reaction coordinate (IRC) pathways had been traced to confirm that all located transition states actually connected two related reactants and products. All the calculations were implemented with the Gaussian 09 program package (Sivaranjani, Xavier, & Periandy, 2015).…”

Section: Computational Detailsmentioning

confidence: 99%

A simple and convenient method to synthesize N-[(2-hydroxyl)-propyl-3-trimethylammonium] chitosan chloride in an ionic liquid

Yang

Zhang

Qiao

et al. 2015

Carbohydrate Polymers

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“…The increase in observed bands region is due to the high absorption of quantized energy which causes rotational-vibrational transition [ 38 ]. The characteristics band region for C–H in-plane bending is observed at 1300-1000cm −1 , with strong to weak intensity sharp bands [ 35 ]. Bands observed are AFB1 at 1170.19 and 1238.46cm −1 AFB2 at 1202.61cm −1 and 1208.54cm −1 , AFG1 at 1201.56cm −1 and 1208.24cm −1 AFG2 at 1204.66 and 1210.02, AFM1 at 1238.57cm −1 AFM2 at 1238.57cm −1 AMME at 1183.35cm −1 EMO at 1073cm −1 AOH at 1070.20cm −1 TeA at 1142.69cm −1 and ZEA at 1138.94cm −1 .…”

Section: Resultsmentioning

confidence: 99%

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

Agwupuye

Neji

Louis

et al. 2021

Heliyon

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The geometry, frontier molecular orbitals (FMOs), vibrational, NBO analysis, and molecular docking simulations of aflatoxins (B1, B2, M1, M2, G1, G2), zearalenone (ZEA) emodin (EMO), alternariol (AOH), alternariol monoethyl ether (AMME), and tenuazonic acid (TeA) mycotoxins have been extensively theoretically studied and discussed based on quantum density functional theory calculations using Gaussian 16 software package. The theoretical computation for the geometry optimization, NBOs, and the molecular docking interaction was conducted using Density Functional Theory with B3LYP/6-31+G(d,p), NBO program, and AutoDock Vina tools respectively. Charge delocalization patterns and second-order perturbation energies of the most interacting natural bond orbitals (NBOs) of these mycotoxins have also been computed and predicted. Interestingly, among the mycotoxins investigated, aflatoxin G1 is seen to give the strongest stabilization energy while Zearalenone shows the highest tendency to accept electron(s) and emodin, an emerging mycotoxin gave the best binding pose within the androgen receptor pocket with a mean binding affinity of -7.40 kcal/mol.

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NMR, FT-IR, FT-Raman, UV spectroscopic, HOMO–LUMO and NBO analysis of cumene by quantum computational methods

Cited by 24 publications

References 13 publications

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

Concomitant Effects of Transition Metal Chelation and Solvent Polarity on the First Molecular Hyperpolarizability of 4-Methoxyacetophenone Thiosemicarbazone: A DFT Study

A simple and convenient method to synthesize N-[(2-hydroxyl)-propyl-3-trimethylammonium] chitosan chloride in an ionic liquid

Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor

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